5H-Tetrazolo[1,5-a][1,4]diazepine-8(9H)-carboxylic acid, 6,7-dihydro-6-(hydroxymethyl)-, 1,1-dimethylethyl ester
Basic information
- CAS
1250998-92-5- Standard SMILES
CC(C)(C)OC(=O)N1Cc2nnnn2CC(CO)C1- InChIKey
KHJJGEZCHKZCJQ-UHFFFAOYSA-N- Molecular formula
- C11H19N5O3
- Average molar mass
- 269.3 g/mol
- Monoisotopic mass
- 269.14878949
Names & identifiers
- Preferred name
- 5H-Tetrazolo[1,5-a][1,4]diazepine-8(9H)-carboxylic acid, 6,7-dihydro-6-(hydroxymethyl)-, 1,1-dimethylethyl ester
- IUPAC
- tert-butyl 6-(hydroxymethyl)-5,6,7,9-tetrahydrotetrazolo[1,5-a][1,4]diazepine-8-carboxylate
Names & synonyms
DTXSID3011077631250998-92-55H-Tetrazolo[1,5-a][1,4]diazepine-8(9H)-carboxylic acid, 6,7-dihydro-6-(hydroxymethyl)-, 1,1-dimethylethyl ester
Database identifiers
- CAS
1250998-92-5- PubChem CID
- 165367346
- DTXSID
DTXSID301107763
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 93.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 333
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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